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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43

The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) Software for Depletion and Fuel Management

The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) software is being developed in the Research and Test Reactor (RTR) Program at Argonne National Laboratory to meet the reactor design and analysis needs of the Conversion Program. ADDER is a flexible tool that (1) provides a depletion capability through coupling external neutronics codes with a built-in CRAM solver or external depletion code and (2) provides a user-friendly interface to perform fuel management and criticality search operations. The ADDER software is a Python 3 application written using modern software development practices subject to a compliant implementation of NQA-1 and applicable Department of Energy software quality assurance standards. This report is the user guide for the software release referred to as ADDER v1.1.0. The motivation for a software to have flexible capabilities that ADDER possesses is the need to support a wide variety of geometries that are commonly required in analysis of research and test reactors. These reactors can have complex fuel, experiment, or control material shuffling patterns that persist over several years with many fuel management and partial refueling intervals. The scale of fuel management analysis can require tracking of an inventory that is multiple times the core loading. Many reactors, both power and non-power reactors of various types, will find the features of ADDER useful to facilitate key tasks that a fuel or core design engineer must perform with the convenience of concise input and validated functionality.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Geochemical Assessment for Carbon Sequestration in the Conasauga Group, Northwest Georgia, USA

Sedimentary geological formations are known to be great candidates for geological carbon sequestration. Published studies suggest the southeast of the United States contains many formations suitable for carbon storage. The Cassville 1 Stratigraphic Borehole well could act as a potential carbon reservoir for nearby energy resource facilities in Georgia, United States. Although studies have shown that porous formations are adequate for geological carbon sequestration, it is important to understand possible geochemical reactions between CO 2 and the targeted geological formation before injecting any fluids. In this study, a sandstone sample from the Cassville 1 well is being considered for geological carbon sequestration in the Conasauga Group in Northwest Georgia. Here, the collected sandstone sample, consisting of quartz, K-feldspar, micas, kaolinite, and carbonate minerals such as calcite and dolomite, has a 6% porosity. Leveraging the formation composition and porosity, a one-dimensional continuum reactive transport model was built using CrunchFlow to assess possible geochemical reactions between injected CO 2 and the geological formation. Simulation results show that the carbonate minerals, calcite and dolomite, dissolve during the injection period of 10,000 days, increasing formation porosity from 6% to as much as 30%. The rate and extent of carbonate mineral dissolution and resulting porosity increase are highly sensitive to mineral reactive surface area values. No evidence of mineral precipitation was observed, suggesting that dissolution reactions will control porosity evolution during the CO 2 injection period.

42 ENGINEERING↗

Aromatic amino acid metabolism and active transport regulation are implicated in microbial persistence in fractured shale reservoirs

Abstract Hydraulic fracturing has unlocked vast amounts of hydrocarbons trapped within unconventional shale formations. This large-scale engineering approach inadvertently introduces microorganisms into the hydrocarbon reservoir, allowing them to inhabit a new physical space and thrive in the unique biogeochemical resources present in the environment. Advancing our fundamental understanding of microbial growth and physiology in this extreme subsurface environment is critical to improving biofouling control efficacy and maximizing opportunities for beneficial natural resource exploitation. Here, we used metaproteomics and exometabolomics to investigate the biochemical mechanisms underpinning the adaptation of model bacterium Halanaerobium congolense WG10 and mixed microbial consortia enriched from shale-produced fluids to hypersalinity and very low reservoir flow rates (metabolic stress). We also queried the metabolic foundation for biofilm formation in this system, a major impediment to subsurface energy exploration. For the first time, we report that H. congolense WG10 accumulates tyrosine for osmoprotection, an indication of the flexible robustness of stress tolerance that enables its long-term persistence in fractured shale environments. We also identified aromatic amino acid synthesis and cell wall maintenance as critical to biofilm formation. Finally, regulation of transmembrane transport is key to metabolic stress adaptation in shale bacteria under very low well flow rates. These results provide unique insights that enable better management of hydraulically fractured shale systems, for more efficient and sustainable energy extraction.

04 OIL SHALES AND TAR SANDS↗

Quantum communications work at SQMS

The Superconducting Quantum Materials and Systems (SQMS) Center is focused on advancing low-loss interconnectivity between quantum processing units (QPUs) to enable scalable quantum computing. In the short term, our goals include the development and optimization of 2D and 3D platforms with remotely entangled modules, refinement in microwave design and control schemes, and the achievement of high-fidelity quantum state transfer between superconducting quantum modules. Looking ahead, we aim to realize modular quantum computing with low-loss interconnects, maximize remote entanglement fidelity and implement robust quantum operations with error correction. We will leverage advanced microwave engineering and material science to optimize the performance of quantum interconnects and the coupling interfaces between the interconnects and the QPUs.

Vallières, André↗

NFPA Distributed Energy Resources Safety Training (DERST) For Emergency Responders

The National Fire Protection Association, with support from the Department of Energy, executed a multi-year initiative to develop, enhance, and disseminate Distributed Energy Resources Safety Training (DERST) tools for U.S. emergency responders. As Distributed Energy Resources (DER)—such as solar photovoltaics, battery energy storage systems (ESS), electric vehicles (EVs), and associated infrastructure—become increasingly prevalent, the NFPA identified a critical need for up-to-date standardized, accessible, and effective safety training tailored for the fire service and related public safety professionals. The project delivered a comprehensive suite of educational resources to improve responders’ abilities to safely manage DER-related incidents. This included: • Revised Modular Training Courses: Updated classroom-based DER safety courses, now modular and accessible nationwide through fire academies and the North American Fire Training Directors (NAFTD) network. • Live Burn Testing & Research: A full-scale controlled burn of a DER-equipped residential structure provided real-world data and insights, forming the basis for updated best practices. • A Gamified Simulation Tool – Firefighters Incident Response Simulation Tool (FIRST): A first-of-its-kind, multiplayer, scenario-based simulation using the Unreal Engine 5.0 to train responders in a realistic virtual, multi-DER incident environment. • Field Familiarization Software Tools & Prop Guide: Digital DER field familiarization evolutions software guide and a prop development manual to support field-based DER training exercises, enhancing responders' hands-on familiarity with DER infrastructure and collaboration on virtual incident responses. • National Dissemination Strategy: Strategic partnerships with NAFTD, Vector Solutions, and others enabled wide-scale distribution, with over 5,000 departments accessing resources and 1,100+ departments adopting the simulator in the first seven months. Also provided a web portal for easy access to all training and simulation programs developed under this grant for the U.S. responder community. Key findings from the project—particularly from the burn test—led to paradigm shifts in fire response tactics. For example, traditional approaches to garage fires may be hazardous if DERs are present, due to explosive off gassing and thermal runaway risks. The new training emphasizes scene assessment, stand-off approaches, thermal imaging verification, and careful post-incident cooling of DER components to prevent reignition. This initiative has had a significant national impact, raising awareness, enhancing preparedness, and supporting safer DER incident response practices. Significant engagement from the media, public safety organizations, and PBS coverage has further amplified the reach and adoption of NFPA’s DER safety training, tools, and simulations.

14 SOLAR ENERGY↗

FORCE Update 2024

The Framework for Optimization of Resources and Economics (FORCE) tool suite is the U.S. Department of Energy’s Nuclear Integrated Energy Systems (IES) Program flagship tool suite for technoeconomic IES analysis of IES. This tool suite is useful for analysis designed to evaluate and improve the technoeconomics of energy production systems, particularly for systems including nuclear technology. In this report, we document the development activity for the FORCE tool suite to extend its capabilities as performed during fiscal year 2024. In addition to reliability and accessibility, capability is one of the three standards guiding the development of the FORCE tool suite and the software codes that are its constituent parts. Extending the capabilities of the FORCE tool suite allows analysis both within the IES program as well as industry, university, and laboratory partners to perform analysis with more accuracy, insight, and impactful narrative. Four areas of capability development were the focus of activity this year: economic parameter uncertainty quantification, multiresolution analysis, components-to-optimization workflow automation, and statespace construction workflows for real-time optimal control. In economic parameter uncertainty quantification, the ability of HERON to capture risk due to scenarios (weather and energy demand uncertainty) was expanded to also include uncertainties in financial parameters such as capital cost or operation and maintenance costs. By including these sources of uncertainty, which are sometimes very large compared with scenario uncertainty, HERON is better able to capture the risk posed by investment in various IES technology. Because of this, analysts can also consider the reduction in risks that can be realized by choice of some technologies. In multiresolution analysis, development activity extended on work completed previously. In fiscal year 2023, methods for decomposing time series signals, such as demand, solar and wind availability, and price profiles, were analyzed and down-selected to those most effective at splitting signals into different resolutions. These resolutions allow considering the influence of different energy demand and supply behaviors across different time scales. For example, energy demand might be divided into seasonal, weekly, and hourly profiles. In fiscal year 2024, this preliminary work was extended and implemented within the Risk Analysis Virtual Environment (RAVEN) risk and uncertainty analysis platform, which is used throughout the FORCE framework. This development of the “multi-resolution time series analysis” (MR-TSA) module in RAVEN allows training synthetic history generators on complex time series. These synthetic history generators can then be used in HERON for generating scenarios that represent possible market and weather scenarios that can be analyzed on different time scales. We envision completing this work in the future, implementing multiresolution dispatch optimization strategies that can make the most beneficial use of these stratified time histories. In components-to-optimization workflow development, workflows for translating user inputs of components into algorithms for algebraic optimization were selected and implemented. Similar algorithms within the Holistic Energy Resource Optimization Network (HERON) were separated from the main code base of HERON and gathered with the components-to-optimization workflows in the new Dispatch Optimization Variable Engine (DOVE) software library. This modularization allows FORCE users to analyze dispatch optimization and energy system duty cycles independently of HERON, which previously was a burdensome task. Additionally, these dispatch optimization algorithms, set up in an independent library, can now be used across all software applications within FORCE, especially including the real-time optimal control software Optimization of Real-time Capacity Allocation (ORCA). Allowing FORCE software to share dispatch optimization algorithms within a single library allows for improved software maintenance and reliability. In statespace characterization workflow development, alternative workflows for optimizing dispatch with additional technical accuracy was the focus, particularly to improve the real-time optimization decision making in ORCA. Using algorithms and workflows initially developed for the Feasible Actuator Range Modifier (FARM), workflows for determining the statespace representation of IES were identified and demonstrated. The resulting dispatch optimization required a more robust optimization algorithm than that originally used in HERON (and moved to DOVE), which required adding an alternate workflow to DOVE that can more accurately match the behavior of physical systems using a partial differential equation representation. In conclusion, capability developments in the FORCE tool suite in fiscal year 2024 have improved the ability of the FORCE tool suite to perform

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Bulky Cation-Modified Interfaces for Thermally Stable Lead Halide Perovskite Solar Cells

Charged conjugated organic molecules offer promising prospects for reducing nonradiative recombination at interfaces in perovskite solar cells, while protecting the active layer from moisture. However, several studies have shown that the heat induced diffusion of these cations leads to irreversible solar cell degradation. Passivation molecules for perovskite can reconstruct the film surface into lower-dimensional phases when exposed to thermal stress, impeding charge extraction and affecting the photoconversion efficiency (PCE) of devices. In this work, we study how molecular interactions between passivation molecules and 3D CsFAPbI 3 perovskite impact stability and charge extraction at the perovskite/hole transport layer interfaces. Two model π- conjugated molecules are studied: 2-([2,2′-bithiophen]-5-yl)ethan-1-aminium iodide (2TI) and 2-(3‴,4′-dimethyl-[2,2′:5′,2″:5″,2‴- quaterthiophen]-5-yl)ethan-1-ammonium iodide (4TmI). We demonstrate that the speed of surface layer reconstruction under thermal stress can be controlled by the cation size and correlate these structural changes with the solar cell performance and stability. Devices treated with 2TI and 4TmI achieve PCEs over 21% and maintain their performance under thermal stress. Our findings demonstrate that thermal stability in PSCs can be achieved via the design engineering of passivation agents, offering a blueprint for developing next-generation passivation molecules.

36 MATERIALS SCIENCE↗

Physics-Guided Machine Learning (PGML) for Improved Aerostructure Manufacturing

The Physics-Guided Machine Learning (PGML) for Improved Aerostructure Manufacturing project objective is to automatically tune machining parameter predictions from physics-based models using process data and Bayesian machine learning. The intent is to enable a step change in aerospace manufacturing by combining machine learning, physics-based process models, and sensors/data in a comprehensive digital environment that simultaneously considers the computer numerically controlled (CNC) machining center capabilities, the workpiece material and geometry, and the workpiece support (fixturing). The project hypothesis is that this combination will enable improved performance in machining operations.

42 ENGINEERING↗

Programmable low-coherence wavefronts for enhanced localization

Engineering the properties of electromagnetic wavefronts has become essential to imaging, wireless security, sensing, and wireless communication. In particular, wavefronts that exhibit low spatial coherence can enable sensing functionalities with high accuracy and low latency. The typical use of such wavefronts cannot take advantage of these possibilities, as they require the ability to dynamically reconfigure the wavefront in a controllable and repeatable fashion, over a broad spectral bandwidth. Here, we propose a new approach for generating broadband reconfigurable wavefronts which not only exhibit low spatial coherence at a particular frequency, but are also decorrelated with the wavefronts simultaneously generated at other frequencies. We demonstrate that this frequency-domain decorrelation is a key feature that, in combination with dynamic reconfigurability, enables localization measurements with an order-of-magnitude improvement in accuracy compared to the state of the art.

36 MATERIALS SCIENCE↗

Light-Modulated Self-Assembly of Synthetic Nanotubes

Artificial biomolecular polymers with the capacity to respond to stimuli are emerging as a key component to the development of living materials and synthetic cells. Here, in this work, we demonstrate artificial DNA tubular nanostructures that form in response to light in a dose-dependent manner. These nanotubes assemble from programmable DNA tile motifs that are engineered to include a UV-responsive domain so that UV irradiation activates nanotube self-assembly. We demonstrate that the nanotube formation speed can be tuned by adjusting the UV dose. We then couple the light-dependent activation of tiles with RNA transcription, making it possible to control nanotube formation via concurrent physical and biochemical stimuli. Finally, we illustrate how UV activation effectively controls nanotube assembly in confinement as a rudimentary stimulus-responsive cytoskeletal system that can achieve various conformations in a minimal synthetic cell. This study contributes new tile designs that are immediately useful to building biomolecular scaffolds with controllable dynamics in response to multiple stimuli.

DNA nanotechnology↗

Atomic Precision Processing of Two-Dimensional Materials for Next-Generation Microelectronics

The growth of the information era economy is driving the pursuit of advanced materials for microelectronics, spurred by exploration into “Beyond CMOS” and “More than Moore” paradigms. Atomically thin 2D materials, such as transition metal dichalcogenides (TMDCs), show great potential for next-generation microelectronics due to their properties and defect engineering capabilities. This perspective delves into atomic precision processing (APP) techniques like atomic layer deposition (ALD), epitaxy, atomic layer etching (ALE), and atomic precision advanced manufacturing (APAM) for the fabrication and modification of 2D materials, essential for future semiconductor devices. Additive APP methods like ALD and epitaxy provide precise control over composition, crystallinity, and thickness at the atomic scale, facilitating high-performance device integration. Subtractive APP techniques, such as ALE, focus on atomic-scale etching control for 2D material functionality and manufacturing. In APAM, modification techniques aim at atomic-scale defect control, offering tailored device functions and improved performance. Achieving optimal performance and energy efficiency in 2D material-based microelectronics requires a comprehensive approach encompassing fundamental understanding, process modeling, and high-throughput metrology. Finally, the outlook for APP in 2D materials is promising, with ongoing developments poised to impact manufacturing and fundamental materials science. Integration with advanced metrology and codesign frameworks will accelerate the realization of next-generation microelectronics enabled by 2D materials.

36 MATERIALS SCIENCE↗

Imine Reductase-Catalyzed, Radical-Mediated Asymmetric Cyano Group Migration

Functional group migration (FGM) reactions represent a fundamental class of transformations in organic chemistry, enabling the repositioning of functional moieties in nonobvious ways. However, catalytic asymmetric radical-mediated FGMs remain rare due to the inherent challenges of achieving catalyst-controlled enantioselectivity over free radical intermediates. Herein, we repurpose imine reductases (IREDs), a class of biotechnologically important enzymes known for their substrate promiscuity, to enable the first examples of catalytic asymmetric cyano group migration via a radical mechanism. An orthogonal set of radical enzymes, including PbaIREDCym and SmiIREDCym, was engineered, allowing both 1,4- and 1,5-cyano group migration reactions to occur in an enantiodivergent fashion. The use of the nonionic surfactant TPGS-1000 was found to improve both the yield and enantioselectivity of these cyano migration reactions. Furthermore, this biocatalytic process exhibited a broad substrate scope and is readily scalable, affording a rare example of chiral nonamine product assembly with imine reductases. More broadly, stereoselective radical biocatalysis with engineered IREDs and other versatile enzymes provides a potentially general solution to challenging asymmetric FGM reactions.

Biocatalysis↗

Programmable simulations of molecules and materials with reconfigurable quantum processors

Simulations of quantum chemistry and quantum materials are believed to be among the most important applications of quantum information processors. However, realizing practical quantum advantage for such problems is challenging because of the prohibitive computational cost of programming typical problems into quantum hardware. Here we introduce a simulation framework for strongly correlated quantum systems represented by model spin Hamiltonians that uses reconfigurable qubit architectures to simulate real-time dynamics in a programmable way. Our approach also introduces an algorithm for extracting chemically relevant spectral properties via classical co-processing of quantum measurement results. We develop a digital–analogue simulation toolbox for efficient Hamiltonian time evolution using digital Floquet engineering and hardware-optimized multi-qubit operations to accurately realize complex spin–spin interactions. As an example, we propose an implementation based on Rydberg atom arrays. In addition, we show how detailed spectral information can be extracted from the dynamics through snapshot measurements and single-ancilla control, enabling the evaluation of excitation energies and finite-temperature susceptibilities from a single dataset. To illustrate the approach, we show how to use the method to compute key properties of a polynuclear transition-metal catalyst and two-dimensional magnetic materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

Machine Learning for Predictive Performance Analysis in Charged Particle Beam Tools

Imaging methods driven by probes, electrons, and ions have played a dominant role in modern science and engineering. Opportunities for machine vision and AI that focus on consumer problems like driving and feature recognition, are now presenting themselves for automating aspects of the scientific processes. This proposal aims to enable and drive discovery in ultra-low energy implantation by taking advantage of faster processing, flexible control and detection methods, and architecture-agnostic workflows that will result in higher efficiency and shorter scientific development cycles. Custom microscope control, collection and analysis hardware will provide a framework for conducting novel in situ experiments revealing unprecedented insight into surface dynamics at the nanoscale. Ion implantation is a key capability for the semiconductor industry. As devices shrink, novel materials enter the manufacturing line, and quantum technologies transition to being more mainstream. Traditional implantation methods fall short in terms of energy, ion species, and positional precision. Here we demonstrate 1 keV focused ion beam Au implantation into Si and validate the results via atom probe tomography. We show the Au implant depth at 1 keV is 0.8 nm and that identical results for low energy ion implants can be achieved by either lowering the column voltage, or decelerating ions using bias – while maintaining a sub-micron beam focus. We compare our experimental results to static calculations using SRIM and dynamic calculations using binary collision approximation codes TRIDYN and IMSIL. A large discrepancy between the static and dynamic simulation is found that is due to lattice enrichment with high stopping power Au and surface sputtering. Additionally, we demonstrate how model details are particularly important to the simulation of these low-energy heavy-ion implantations. Finally, we discuss how our results pave a way to much lower implantation energies, while maintaining high spatial resolution.

47 OTHER INSTRUMENTATION↗

Dynamic security assessment of systems powered only by grid-forming power plants with uncertain dispatch using polynomial vectors

A modern challenge in power engineering is to perform the dynamic security assessment (DSA) of grids that are 100% powered by inverter-based resources (IBRs). Addressing this challenge is difficult because: (i) the dispatch of IBRs can be uncertain as a result of the variability of renewable resources and (ii) they have hard current control limits that cannot be neglected, contrasting synchronous machines. To address this problem, this paper sets forth a framework to conduct DSA of bulk power systems that are 100% powered by grid-forming IBRs. Furthermore, the framework considers that IBR operational conditions are unknown but bounded by a zonotope which is also expressed as a polynomial vector for uncertainty propagation via Dormand–Prince integration. The framework is applied to modified versions of the WSCC 9-bus and IEEE 39-bus grids.

14 SOLAR ENERGY↗

Methods for safely sharing dual-use genetic data

Background: Some genetic data has dual-use potential. Sharing pathogen data has shown tremendous value. For example therapeutic development and lineage tracking during the COVID pandemic. This data sharing is complicated by the fact that these data have the potential to be used for harm. The genome sequence of a pathogen can be used to enable malicious genetic engineering approaches or to recreate the pathogen from synthetic DNA. Standard data security methods can be applied to genetic data, but when data is shared between institutions, ensuring appropriate security can be difficult. Sensitive data that is shared internationally among a wide array of institutions can be especially difficult to control. Methods for securely storing and sharing genetic data with potential for dual-use are needed to mitigate this potential harm.Results: Here we propose new methods that allow genetic data to be shared in a data format that prevents a nefarious actor from accessing sensitive aspects of the data. Our methods obfuscate raw sequence data by pooling reads from different samples. This approach can ensure that data is secure while stored and during electronic transfer. We demonstrate that by pooling raw sequence data from multiple samples of the same organism, the ability to fully reconstruct any individual sample is prevented. In the pooled data, most genomic information remains, but reads or mutations cannot be directly attributed to any individual sample. To further restrict access to information, regions of a genome can be removed from the reads.Conclusion: Our methods obscure genomic information within raw sequence reads. This method can allow genetic data to be stored and shared while preventing a nefarious actor from being able to perfectly reconstruct an organism. Broad-scale sequence information remains, while fine scale details about specific samples are difficult or impossible to reconstruct. Our software is available at https://github.com/Geneinfosec-Inc/ReadMixer.

59 BASIC BIOLOGICAL SCIENCES↗

Rational engineering to enhance C8-fatty acid biosynthesis in Picosynechococcus sp. PCC 7002

Medium-chain fatty acids (e.g., C8-C14) are important biofuel precursors that can be produced from CO2 by cyanobacteria and other photoautotrophs. However, cyanobacteria naturally direct a relatively small fraction of fixed carbon to lipid synthesis, primarily producing long-chain membrane-bound fatty acids. We investigated whether mitigating kinetic bottlenecks within the fatty acid biosynthesis (FAB) pathway could enhance flux to free fatty acid (FFA) production in Picosynechococcus sp. PCC 7002. Previous in vitro studies proposed that the FAB initiating enzyme FabH is the primary rate-controlling enzyme in PCC 7002. We hypothesized that enhancing fatty acid initiation could increase in vivo FFA production while shifting the kinetic bottleneck further downstream in the pathway. We enabled C8-FFA accumulation by knocking out the native acyl-acyl carrier protein synthetase gene (aas) and expressing the highly active Cuphea palustris-derived mutant thioesterase CpFatB1.2-M4-287 (CupTE), which selectively catalyzes C8 chain termination. We then expressed the diatom-derived Chaetoceros sp. GSL56 FabH ortholog (chKASIII), to enhance initiation, and a medium-chain selective E. coli ketosynthase ecFabF[I108F] (ecFabF∗), to enhance elongation. When expressed individually or in combination with ecFabF∗, chKASIII slowed growth and decreased net carbon fixation rates relative to the parental Δaas-CupTE strain. However, co-expression of chKASIII, ecFabF∗, and CupTE redirected a larger fraction of fixed carbon toward FFA production, increasing relative carbon flux to C8-FFA and decreasing the projected minimum selling price by four-fold. This work demonstrates how systems metabolic engineering can be applied to enhance C8-FFA production in cyanobacteria while highlighting the unpredictable physiological consequences of host metabolic burden.

09 BIOMASS FUELS↗